9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one

C24H12Cl2F32N2O2 — CID 3621584

IUPAC9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
SMILESCC1CN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(C)CN1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C24H12Cl2F32N2O2/c1-5-3-60(8(62)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(26,57)58)6(2)4-59(5)7(61)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(25,55)56/h5-6H,3-4H2,1-2H3
InChIKeyXQGQHXJXAXIING-UHFFFAOYSA-N
MW1039.21 g/mol
LogP10.99
Rot. Bonds16

About 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one

9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (PubChem CID 3621584) has the molecular formula C24H12Cl2F32N2O2 and a molecular weight of 1039.21 g/mol. Its IUPAC name is 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one.

Molecular Properties

Compound Name9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
PubChem CID3621584
Molecular FormulaC24H12Cl2F32N2O2
Molecular Weight1039.21 g/mol
Exact Mass1037.98
IUPAC Name9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
SMILESCC1CN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(C)CN1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C24H12Cl2F32N2O2/c1-5-3-60(8(62)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(26,57)58)6(2)4-59(5)7(61)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(25,55)56/h5-6H,3-4H2,1-2H3
InChIKeyXQGQHXJXAXIING-UHFFFAOYSA-N
XLogP10.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.21
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
The IUPAC name of 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (CID 3621584) is 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one.
What is the SMILES notation for 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
The canonical SMILES for 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one is CC1CN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(C)CN1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
The InChIKey is XQGQHXJXAXIING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2F32N2O2/c1-5-3-60(8(62)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(53,54)24(26,57)58)6(2)4-59(5)7(61)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)23(25,55)56/h5-6H,3-4H2,1-2H3.
What are the key properties of 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one has a molecular weight of 1039.21 g/mol, XLogP of 10.99, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one is sourced from PubChem (CID 3621584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).